Materials Data on Yb5Ni19P12 by Materials Project

Abstract

Yb5Ni19P12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded to six P3- atoms to form YbP6 octahedra that share corners with eight YbP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with two equivalent YbP6 octahedra, edges with two equivalent YbP6 pentagonal pyramids, and edges with eight NiP4 tetrahedra. There are two shorter (2.82 Å) and four longer (2.89 Å) Yb–P bond lengths. In the second Yb2+ site, Yb2+ is bonded to six P3- atoms to form distorted YbP6 pentagonal pyramids that share corners with two equivalent YbP6 octahedra, corners with ten NiP4 tetrahedra, an edgeedge with one YbP6 octahedra, edges with six NiP4 tetrahedra, and faces with two equivalent YbP6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 34°. There are a spread of Yb–P bond distances ranging from 2.81–2.85 Å. In the third Yb2+ site, Yb2+ is bonded to six P3- atoms to form distorted YbP6 pentagonal pyramids that share corners with two equivalent YbP6 octahedra, corners with twelve NiP4 tetrahedra, edges with eleven NiP4 tetrahedra, and faces with two equivalent YbP6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 42°. There are two shorter (2.81 Å) and four longer (2.88 Å) Yb–P bond lengths. There are ten inequivalent Ni+1.37+ sites. In the first Ni+1.37+ site, Ni+1.37+ is bonded in a distorted square co-planar geometry to four P3- atoms. There are two shorter (2.29 Å) and two longer (2.40 Å) Ni–P bond lengths. In the second Ni+1.37+ site, Ni+1.37+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with six YbP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, an edgeedge with one YbP6 pentagonal pyramid, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.20–2.27 Å. In the third Ni+1.37+ site, Ni+1.37+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent YbP6 pentagonal pyramids, corners with eleven NiP4 tetrahedra, edges with three YbP6 pentagonal pyramids, and edges with three NiP4 tetrahedra. There are two shorter (2.23 Å) and two longer (2.39 Å) Ni–P bond lengths. In the fourth Ni+1.37+ site, Ni+1.37+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent YbP6 pentagonal pyramids, corners with thirteen NiP4 tetrahedra, edges with three equivalent YbP6 pentagonal pyramids, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.21–2.30 Å. In the fifth Ni+1.37+ site, Ni+1.37+ is bonded to four P3- atoms to form NiP4 tetrahedra that share a cornercorner with one YbP6 octahedra, corners with two equivalent YbP6 pentagonal pyramids, corners with nine NiP4 tetrahedra, edges with three YbP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Ni–P bond distances ranging from 2.22–2.33 Å. In the sixth Ni+1.37+ site, Ni+1.37+ is bonded in a distorted square co-planar geometry to four P3- atoms. There are two shorter (2.27 Å) and two longer (2.39 Å) Ni–P bond lengths. In the seventh Ni+1.37+ site, Ni+1.37+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent YbP6 pentagonal pyramids, corners with nine NiP4 tetrahedra, edges with two equivalent YbP6 octahedra, edges with three YbP6 pentagonal pyramids, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.27–2.39 Å. In the eighth Ni+1.37+ site, Ni+1.37+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with six YbP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with two equivalent YbP6 octahedra, an edgeedge with one YbP6 pentagonal pyramid, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.22–2.37 Å. In the ninth Ni+1.37+ site, Ni+1.37+ is bonded to four P3- atoms to form NiP4 tetrahedra that share a cornercorner with one YbP6 octahedra, corners with two equivalent YbP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with three YbP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Ni–P bond distances ranging from 2.23–2.34 Å. In the tenth Ni+1.37+ site, Ni+1.37+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Ni–P bond distances ranging from 2.26–2.57 Å. There are six inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Yb2+ and seven Ni+1.37+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Yb2+ and seven Ni+1.37+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to three Yb2+ and six Ni+1.37+ atoms. In the fourth P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Yb2+ and seven Ni+1.37+ atoms. In the fifth P3- site, P3- is bonded in a 9-coordinate geometry to four Yb2+ and five Ni+1.37+ atoms. In the sixth P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Yb2+ and seven Ni+1.37+ atoms.